Gaussian 09 GINC-KIMIK2062 CBGUSER 000051922 EM64L-G09RevD.01 18-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 487.95563999999985 0 1 AuxInfo=1/0/N:19,14,13,12,20,18,16,11,10,9,17,15,2,1,7,8,6,4,5,3/CRV:2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,18.1,19.1,20.1/rA:33IIO1O1O1NNNC3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHH/rB:;;;;;;;s6;s7s9;s8;s9s11;s10;s11s13;s3s6;s4s7;s5s8;s1s15;s16;s2s17;s12;s13;s14;s6;s7;s8;s18;s18;s19;s19;s19;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1001.inp" -scrdir="/scratch/" chk=000051922.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000051922 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 127 127 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 126.9004000 126.9004000 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 5 5 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 2 3 4 5 6 6 6 7 7 7 8 8 8 9 9 10 11 11 12 13 13 14 15 16 17 18 18 19 19 19 20 20 18 20 15 16 17 9 15 24 10 16 25 11 17 26 10 12 13 12 14 21 14 22 23 18 19 20 27 28 29 30 31 32 33 2.1141 2.114 1.2285 1.2268 1.2285 1.398 1.4007 1.0138 1.3979 1.3996 1.014 1.3951 1.4026 1.0176 1.3949 1.3949 1.3949 1.3948 1.3949 1.0803 1.395 1.0803 1.0809 1.5154 1.5082 1.5155 1.0949 1.095 1.0936 1.0934 1.0937 1.0947 1.0951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 9 9 15 10 10 16 11 11 17 6 6 10 7 7 9 8 8 12 9 9 11 10 10 14 11 11 13 3 3 6 4 4 7 5 5 8 1 1 1 15 15 27 16 16 16 29 29 30 2 2 2 17 17 32 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 15 24 24 16 25 25 17 26 26 10 12 12 9 13 13 12 14 14 11 21 21 14 22 22 13 23 23 6 18 18 7 19 19 8 20 20 15 27 28 27 28 28 29 30 31 30 31 31 17 32 33 32 33 33 128.0676 116.5043 115.426 128.0387 116.6141 115.3472 128.157 115.1916 116.6511 121.0423 118.9631 119.9946 121.0721 118.931 119.9968 120.0249 119.9776 119.9974 120.012 123.9592 116.0288 120.007 124.6788 115.3141 119.9921 124.2803 115.7275 126.9239 120.5429 112.5305 127.5306 120.7931 111.6761 126.8326 120.5505 112.614 107.5134 111.6638 111.5501 110.2952 108.5466 107.2478 109.748 109.807 109.8473 108.9767 109.5441 108.8976 107.512 111.565 111.6081 110.5075 108.4226 107.2048 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 15 15 24 24 9 9 24 24 16 16 25 25 10 10 25 25 17 17 26 26 11 11 26 26 6 6 12 12 6 6 10 10 7 7 9 9 8 8 14 14 8 8 12 12 10 10 22 22 3 3 3 6 6 6 4 4 4 7 7 7 5 5 5 8 8 8 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 9 9 9 9 15 15 15 15 10 10 10 10 16 16 16 16 11 11 11 11 17 17 17 17 10 10 10 10 12 12 12 12 13 13 13 13 12 12 12 12 14 14 14 14 14 14 14 14 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 10 12 10 12 3 18 3 18 9 13 9 13 4 19 4 19 12 14 12 14 5 20 5 20 7 13 7 13 11 21 11 21 14 22 14 22 9 21 9 21 13 23 13 23 11 23 11 23 1 27 28 1 27 28 29 30 31 29 30 31 2 32 33 2 32 33 -179.9774 -0.0133 -0.5375 179.4265 -0.5983 -179.996 179.9568 0.5591 -179.9676 -0.0062 -0.0066 179.9548 0.1908 -179.9967 -179.7707 0.0418 -179.9683 0.0066 0.2467 -179.7785 -0.6227 179.9992 179.1596 -0.2184 -0.0665 179.9725 179.9698 0.0088 -179.9635 -0.0436 0.0009 179.9208 -179.9798 0.0646 -0.018 -179.9736 179.9734 0.0473 -0.0014 -179.9275 -179.9826 -0.0285 -0.0078 179.9463 0.0175 -179.9404 179.977 0.0192 92.7436 -145.2899 -28.0626 -87.8154 34.1511 151.3783 118.2235 -1.5469 -121.2815 -61.6033 178.6263 58.8917 -87.2501 150.7771 33.5545 92.1718 -29.8009 -147.0235 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 163 198 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10440 NPrTT= 52432 LenC2= 9226 LenP2D= 29457. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 228 RedAO= T EigKep= 2.27D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 Using GEDIIS/GDIIS optimizer. local minimum Step number 35 out of a maximum of 163 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00049 0.00056 0.00139 0.00717 0.00998 0.01313 0.01499 0.01683 0.01711 0.01736 0.01875 0.01948 0.02026 0.02049 0.02102 0.02125 0.02154 0.02158 0.02171 0.02200 0.02573 0.03346 0.03462 0.04466 0.05512 0.06365 0.06489 0.06903 0.07573 0.07692 0.12183 0.13661 0.14841 0.15704 0.15751 0.15792 0.15936 0.15996 0.15998 0.16015 0.16043 0.16166 0.16202 0.16403 0.17010 0.22225 0.22817 0.22958 0.23068 0.23280 0.23633 0.23897 0.24485 0.24653 0.24882 0.25091 0.26642 0.28140 0.29151 0.30465 0.31977 0.34163 0.34244 0.34327 0.34384 0.34429 0.34537 0.34559 0.35045 0.35646 0.36076 0.36949 0.38970 0.41101 0.42587 0.43368 0.44238 0.44573 0.45079 0.45229 0.45384 0.45848 0.46026 0.46219 0.46945 0.47544 0.48920 0.52132 0.55184 0.59255 0.87797 0.91690 0.92125 RFO step: Lambda=-2.64219641D-08. 1 2 3 0.00218591 0.00000457 0.00000000 0.00000425 0.00000009 0.00000009 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 4.21759 4.21553 2.40008 2.38450 2.40117 2.69726 2.60407 1.94195 2.70782 2.65707 1.93536 2.69385 2.60017 1.94100 2.70195 2.66596 2.66923 2.67610 2.68198 2.06598 2.65972 2.06247 2.06130 2.89518 2.88474 2.89840 2.08164 2.07709 2.08661 2.08384 2.08708 2.07963 2.07927 2.23302 2.02181 2.02615 2.20335 2.04159 2.02909 2.23823 2.02488 2.02008 2.04986 2.13586 2.09724 2.07079 2.13562 2.07662 2.03298 2.14896 2.10121 2.09149 2.07553 2.11616 2.11592 2.07518 2.09207 2.08185 2.09257 2.10864 2.19144 2.02497 2.06645 2.14806 2.13791 1.99721 2.19554 2.01672 2.07092 2.06862 1.82438 1.83511 1.91854 1.89731 1.91465 1.98931 1.89748 1.90499 1.90120 1.89699 1.87029 2.07593 1.83126 1.83238 1.90391 1.90308 1.91183 -2.89186 0.27217 0.32451 -2.79465 0.01912 -3.09359 3.08579 -0.02693 -2.56851 0.59240 0.72428 -2.39798 0.06718 -3.07035 3.05852 -0.07901 -3.13917 0.01165 -0.00012 -3.13249 0.00220 3.14117 -3.13686 0.00211 0.10972 -3.05053 -3.05379 0.06915 3.07519 -0.06585 -0.04338 3.09877 3.07924 -0.06657 -0.04296 3.09441 3.14117 -0.00100 -0.00938 3.13164 -3.11555 0.00939 0.03562 -3.12263 -0.00895 -3.13373 3.13690 0.01213 2.91827 -1.26969 0.82623 -0.24946 1.84576 -2.34150 3.00100 0.87678 -1.15787 -0.14463 -2.26884 1.97969 -3.12814 1.05748 -1.02977 0.01581 -2.08175 2.11418 0.00000 0.00000 0.00000 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-0.00001 0.00000 -0.00005 -0.00003 0.00000 -0.00003 0.00008 0.00005 -0.00025 -0.00011 -0.00032 -0.00018 0.00070 0.00078 0.00066 0.00074 -0.00012 -0.00037 -0.00009 -0.00033 -0.00010 -0.00007 -0.00006 -0.00003 0.00006 -0.00001 0.00001 -0.00005 0.00004 0.00008 0.00001 0.00005 0.00010 0.00016 0.00002 0.00009 -0.00012 -0.00017 -0.00004 -0.00009 0.00002 0.00008 -0.00002 0.00004 -0.00079 -0.00080 -0.00078 -0.00080 -0.00081 -0.00079 -0.00165 -0.00148 -0.00162 -0.00179 -0.00162 -0.00176 0.00105 0.00102 0.00096 0.00128 0.00124 0.00118 -0.00001 0.00005 0.00000 -0.00002 0.00000 -0.00007 -0.00005 0.00002 -0.00001 0.00003 0.00001 -0.00001 -0.00003 0.00001 -0.00004 0.00001 0.00002 -0.00002 0.00002 0.00002 -0.00002 0.00000 0.00000 0.00009 0.00000 0.00003 -0.00001 0.00002 -0.00002 0.00001 0.00002 0.00003 -0.00002 -0.00006 0.00004 0.00000 -0.00001 0.00006 0.00000 -0.00003 0.00005 -0.00002 0.00002 -0.00006 0.00004 0.00007 -0.00003 -0.00003 0.00004 -0.00005 0.00001 -0.00002 -0.00001 0.00004 0.00002 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0.00090 0.00097 0.00085 -0.00531 -0.00504 -0.00541 -0.00488 -0.00461 -0.00498 0.00387 0.00394 0.00390 0.00431 0.00438 0.00434 4.21756 4.21561 2.40006 2.38444 2.40117 2.69721 2.60405 1.94196 2.70780 2.65712 1.93537 2.69385 2.60016 1.94100 2.70193 2.66600 2.66924 2.67608 2.68200 2.06600 2.65970 2.06248 2.06130 2.89526 2.88478 2.89844 2.08164 2.07709 2.08661 2.08383 2.08708 2.07966 2.07922 2.23306 2.02180 2.02609 2.20328 2.04168 2.02910 2.23821 2.02490 2.02007 2.04985 2.13588 2.09724 2.07087 2.13554 2.07661 2.03300 2.14892 2.10122 2.09148 2.07551 2.11620 2.11594 2.07516 2.09207 2.08183 2.09256 2.10867 2.19147 2.02490 2.06649 2.14805 2.13800 1.99713 2.19555 2.01662 2.07101 2.06875 1.82442 1.83509 1.91847 1.89728 1.91459 1.98897 1.89748 1.90523 1.90116 1.89696 1.87049 2.07600 1.83111 1.83244 1.90402 1.90297 1.91186 -2.89287 0.27105 0.32392 -2.79535 0.01937 -3.09349 3.08560 -0.02726 -2.56741 0.59350 0.72505 -2.39723 0.06710 -3.07087 3.05879 -0.07918 -3.13823 0.01267 0.00118 -3.13110 0.00214 3.14062 -3.13728 0.00120 0.10955 -3.05069 -3.05384 0.06910 3.07523 -0.06570 -0.04345 3.09881 3.07936 -0.06651 -0.04286 3.09446 3.14139 -0.00089 -0.00924 3.13167 -3.11572 0.00918 0.03554 -3.12275 -0.00899 -3.13373 3.13692 0.01218 2.91904 -1.26885 0.82695 -0.24856 1.84674 -2.34065 2.99569 0.87174 -1.16328 -0.14950 -2.27345 1.97471 -3.12427 1.06142 -1.02587 0.02012 -2.07737 2.11853 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000025 0.000007 0.015736 0.002186 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -1.655814e-07 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 2 3 4 5 6 6 6 7 7 7 8 8 8 9 9 10 11 11 12 13 13 14 15 16 17 18 18 19 19 19 20 20 18 20 15 16 17 9 15 24 10 16 25 11 17 26 10 12 13 12 14 21 14 22 23 18 19 20 27 28 29 30 31 32 33 2.2319 2.2308 1.2701 1.2618 1.2706 1.4273 1.378 1.0276 1.4329 1.4061 1.0242 1.4255 1.376 1.0271 1.4298 1.4108 1.4125 1.4161 1.4192 1.0933 1.4075 1.0914 1.0908 1.5321 1.5265 1.5338 1.1016 1.0991 1.1042 1.1027 1.1044 1.1005 1.1003 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 9 9 15 10 10 16 11 11 17 6 6 10 7 7 9 8 8 12 9 9 11 10 10 14 11 11 13 3 3 6 4 4 7 5 5 8 1 1 1 15 15 27 16 16 16 29 29 30 2 2 2 17 17 32 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 15 24 24 16 25 25 17 26 26 10 12 12 9 13 13 12 14 14 11 21 21 14 22 22 13 23 23 6 18 18 7 19 19 8 20 20 15 27 28 27 28 28 29 30 31 30 31 31 17 32 33 32 33 33 127.9424 115.8411 116.0899 126.2424 116.9744 116.258 128.2409 116.017 115.7419 117.4486 122.376 120.1629 118.6478 122.3618 118.9813 116.4812 123.1263 120.3904 119.8338 118.9194 121.2468 121.2335 118.8992 119.8669 119.2811 119.8955 120.8164 125.5602 116.022 118.3987 123.0746 122.493 114.4319 125.7951 115.5497 118.6551 118.5235 104.5294 105.1439 109.9244 108.7076 109.7012 113.9788 108.7174 109.1481 108.9308 108.6895 107.1598 118.9423 104.9233 104.9877 109.0862 109.0383 109.5399 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 15 15 24 24 9 9 24 24 16 16 25 25 10 10 25 25 17 17 26 26 11 11 26 26 6 6 12 12 6 6 10 10 7 7 9 9 8 8 14 14 8 8 12 12 10 10 22 22 3 3 3 6 6 6 4 4 4 7 7 7 5 5 5 8 8 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 9 9 9 9 15 15 15 15 10 10 10 10 16 16 16 16 11 11 11 11 17 17 17 17 10 10 10 10 12 12 12 12 13 13 13 13 12 12 12 12 14 14 14 14 14 14 14 14 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 10 12 10 12 3 18 3 18 9 13 9 13 4 19 4 19 12 14 12 14 5 20 5 20 7 13 7 13 11 21 11 21 14 22 14 22 9 21 9 21 13 23 13 23 11 23 11 23 1 27 28 1 27 28 29 30 31 29 30 31 2 32 33 2 32 -165.6911 15.5944 18.593 -160.1215 1.0957 -177.2497 176.8025 -1.5429 -147.165 33.9422 41.4983 -137.3944 3.8493 -175.9183 175.2405 -4.5271 -179.8611 0.6674 -0.0069 -179.4784 0.1259 179.9756 -179.7287 0.121 6.2866 -174.7826 -174.969 3.9618 176.1953 -3.7729 -2.4853 177.5465 176.4275 -3.8143 -2.4616 177.2966 179.9755 -0.0571 -0.5376 179.4298 -178.5076 0.538 2.0408 -178.9137 -0.5129 -179.5494 179.7313 0.6948 167.2048 -72.7479 47.3398 -14.293 105.7543 -134.158 171.9444 50.2359 -66.3412 -8.2865 -129.995 113.428 -179.2294 60.5892 -59.0013 0.9057 -119.2756 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 487.95563999999985 AuxInfo=1/0/N:19,14,13,12,20,18,16,11,10,9,17,15,2,1,7,8,6,4,5,3/CRV:2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,18.1,19.1,20.1/rA:33IIO1O1O1NNNC3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHH/rB:;;;;;;;s6;s7s9;s8;s9s11;s10;s11s13;s3s6;s4s7;s5s8;s1s15;s16;s2s17;s12;s13;s14;s6;s7;s8;s18;s18;s19;s19;s19;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.778624 0.000000 3.618532 7.372799 0.000000 7.847702 9.435783 7.329173 0.000000 9.644893 3.561691 6.972679 6.644172 0.000000 3.573036 8.001182 2.353500 5.135049 6.670372 0.000000 5.617178 8.795842 5.129885 2.357043 6.535030 2.837283 0.000000 7.612504 3.630446 4.692770 6.525052 2.354266 4.822284 5.582693 0.000000 4.782693 6.993208 3.003104 4.393089 5.340379 1.397953 2.431628 3.690926 0.000000 5.666173 7.447955 4.385495 3.011027 5.257621 2.431282 1.397940 4.184939 1.394898 0.000000 6.741006 4.835805 4.147014 5.245482 3.003159 3.685039 4.187664 1.395052 2.416105 2.789887 0.000000 5.435323 5.732488 2.828766 5.340615 4.382591 2.405937 3.701782 2.416404 1.394889 2.415960 1.394820 0.000000 6.928524 6.781924 5.331807 2.838605 4.177752 3.701553 2.405503 3.690575 2.415960 1.394858 2.416043 2.789590 0.000000 7.394149 5.472749 5.235639 4.157239 2.853271 4.187703 3.684904 2.415881 2.789905 2.416203 1.394882 2.415922 1.395035 0.000000 2.948518 8.124998 1.228528 6.535660 7.313054 1.400740 4.230992 5.189859 2.516172 3.763831 4.334057 2.939461 4.930484 5.159440 0.000000 6.773602 9.613282 6.529263 1.226788 7.065485 4.229897 1.399555 6.525310 3.762762 2.514786 5.157764 4.929137 2.937500 4.332315 5.616729 0.000000 8.964635 2.948555 6.087307 7.069157 1.228498 6.148285 6.538248 1.402637 4.929353 5.170321 2.516226 3.754696 4.354914 2.960471 6.586339 7.290591 0.000000 2.114055 9.572513 2.387017 7.267729 8.810202 2.425940 4.911652 6.705232 3.786330 4.827189 5.817676 4.428179 6.126827 6.543054 1.515389 6.196812 8.101253 0.000000 6.836009 11.025543 7.241230 2.382018 8.566944 4.888545 2.406787 7.914304 4.806923 3.768809 6.526844 6.107632 4.415763 5.805002 6.174014 1.508178 8.752550 6.404789 0.000000 9.757176 2.114046 6.694068 8.578763 2.387168 7.205667 7.937534 2.428749 6.118368 6.548660 3.786365 4.812498 5.836179 4.448161 7.406563 8.762048 1.515486 8.906869 10.205577 0.000000 5.222691 5.583642 2.129954 6.391883 4.843090 2.695238 4.614619 2.577876 2.190076 3.419693 2.105985 1.080342 3.868068 3.366452 2.673041 5.908279 3.979385 4.178328 6.996994 4.733747 0.000000 7.753908 7.369168 6.386058 2.151611 4.498406 4.620707 2.706626 4.513124 3.423837 2.197170 3.361111 3.867327 1.080339 2.098113 5.914654 2.684507 4.935474 7.024342 4.184403 6.449501 4.944098 0.000000 8.438981 5.249936 6.250469 4.475421 2.173717 5.266549 4.508132 2.719071 3.868600 3.364864 2.193708 3.422010 2.103209 1.080868 6.230415 4.911782 2.712937 7.623086 6.418274 4.219203 4.287792 2.326165 0.000000 3.455528 8.902406 3.197994 4.803143 7.393058 1.013807 2.447809 5.701476 2.060829 2.585781 4.472813 3.302554 3.973000 4.737717 2.051654 3.745901 6.979454 2.464711 4.138260 8.113327 3.699051 4.734297 5.788908 0.000000 4.855477 9.352941 4.801885 3.198606 7.319656 2.449862 1.014049 6.116302 2.588233 2.062189 4.739603 3.975423 3.303245 4.474173 3.748615 2.049925 7.196447 4.163303 2.439451 8.525967 4.728118 3.710697 5.380872 1.751264 0.000000 7.342573 3.569661 4.214547 7.292469 3.212390 4.839676 6.090076 1.017640 3.931487 4.709187 2.047025 2.542375 4.461247 3.302981 4.924832 7.161770 2.069662 6.419478 8.477987 2.490416 2.257642 5.371169 3.721953 5.799384 6.487424 0.000000 2.716082 10.016697 3.210669 6.849339 9.128274 2.538426 4.540018 7.155907 3.909115 4.716543 6.136578 4.794535 6.075780 6.680049 2.155529 5.717773 8.524885 1.094926 5.747417 9.443906 4.740595 6.875979 7.753107 2.201856 3.685161 6.986144 0.000000 2.714530 9.706597 2.539435 8.234804 9.335412 3.297196 5.883989 7.133117 4.576368 5.711259 6.395121 5.008358 6.959313 7.250766 2.133282 7.180830 8.532696 1.094956 7.393222 9.198061 4.566679 7.895811 8.319952 3.459653 5.159309 6.718753 1.763165 0.000000 6.784409 11.129850 7.117879 3.078097 8.953212 4.812749 2.685507 8.158598 4.906253 4.028533 6.774317 6.237096 4.818433 6.168480 6.013512 2.141305 9.065631 6.111640 1.093616 10.484928 7.057693 4.704435 6.846224 3.999490 2.476251 8.656996 5.319156 7.018807 0.000000 7.865154 11.693675 8.307150 2.507017 9.078674 5.953811 3.341270 8.664432 5.772314 4.623785 7.299505 7.019242 5.038921 6.429894 7.256897 2.141917 9.389305 7.494239 1.093436 10.875066 7.955249 4.590572 6.905634 5.227214 3.512291 9.300775 6.820972 8.480763 1.780255 0.000000 6.187874 11.439373 7.086009 3.095575 8.953547 4.778382 2.666509 8.146074 4.881761 4.012352 6.761151 6.215917 4.813881 6.162920 5.976382 2.142637 9.058318 6.069227 1.093719 10.475761 7.032786 4.708853 6.846152 3.956627 2.442884 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9.317334 4.543272 7.649480 8.228183 3.199695 5.210193 6.747575 0.000000 2.733318 8.824413 2.595856 7.789784 9.490458 3.280709 5.633691 7.318943 4.576574 5.640391 6.548088 5.144875 6.938750 7.339449 2.153035 6.801553 8.688252 1.099146 7.056256 9.509009 4.710229 7.793255 8.414947 3.473625 5.003291 6.930106 1.799413 0.000000 4.290969 11.327279 6.686888 3.363923 9.217748 4.496693 2.576431 8.242402 4.801375 4.004977 6.826456 6.185813 4.955616 6.308829 5.544379 2.218013 9.236656 5.687407 1.104184 10.682876 6.904062 4.843685 7.115187 3.678826 2.202134 8.664529 6.401919 6.281754 0.000000 5.333011 11.915510 7.733873 2.710386 9.458949 5.406302 3.241832 8.734217 5.532414 4.553766 7.319309 6.857272 5.236181 6.613995 6.574670 2.150975 9.615234 6.752896 1.102722 11.099773 7.663742 4.899839 7.290986 4.539578 3.403016 9.252252 7.262073 7.522679 1.795902 0.000000 6.058326 11.840383 7.961067 2.813855 9.093036 5.708102 3.145176 8.573495 5.603039 4.438783 7.165588 6.864850 4.916394 6.316629 6.915210 2.157806 9.357017 7.292124 1.104435 10.869099 7.754538 4.417660 6.897672 5.022004 3.208069 9.174136 7.999725 7.912574 1.794590 1.776067 0.000000 11.340520 2.729797 7.550960 9.357785 2.680759 8.021336 8.653715 3.207437 6.852842 7.250914 4.506875 5.555579 6.471909 5.089120 8.280499 9.548474 2.160415 9.775038 10.966788 1.100493 5.573962 7.108913 4.692666 8.902022 9.124221 3.339397 10.069093 10.100576 11.182409 11.676991 11.293928 0.000000 11.324842 2.730655 7.680969 9.142449 2.669252 8.020633 8.695508 3.217711 6.866550 7.272372 4.515628 5.570676 6.480057 5.086030 8.329215 9.480432 2.159654 9.782922 10.969007 1.100300 5.593664 7.111606 4.675167 8.839372 9.290752 3.357754 9.909313 10.259740 11.271505 11.536367 11.395095 1.797701 0.000000 0.2576333 0.0562472 0.0464113 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 218 218 219 219 219 MxSgAt= 33 MxSgA2= 33. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10440 NPrTT= 52432 LenC2= 9196 LenP2D= 29177. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 228 RedAO= T EigKep= 3.09D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 218 219 219 219 219 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 1 1 -876.342520397525 -874.988508438252 1.354011959273 -876.074708133351 -1.086199695099 -876.715225955456 -0.640517822104 -876.749624032818 -0.034398077362 -876.797198317809 -0.047574284991 -876.800953935791 -0.003755617981 -876.801646601149 -0.000692665359 -876.801779893105 -0.000133291956 -876.801807793784 -0.000027900679 -876.801811126815 -0.000003333032 -876.801812021046 -0.000000894231 -876.801812143163 -0.000000122117 -876.801812157212 -0.000000014049 -876.801812158273 -0.000000001061 -876.801812158404 -0.000000000131 -876.801812158418 -0.000000000015 -876.801812158433 -0.000000000015 -876.801812158 18 8.581544092350e+02 -4.872983655122e+03 1.720098140261e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956355. IVT= 177304 IEndB= 177304 NGot= 402653184 MDV= 61701210 LenX= 61701210 LenY= 61648785 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 2.21799566e+00 -1.28589359e+00 2.77831435e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 53 53 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.016339094 -0.006861006 -0.020049554 -0.014920223 -0.006587493 0.020493131 -0.042585657 -0.022798173 -0.003028105 -0.037180100 0.033434538 -0.006249991 0.000955685 0.048826491 -0.003839681 0.009360198 -0.009676933 0.003643624 0.008132828 0.000811407 0.000992760 -0.014423142 -0.006731482 -0.003341914 -0.011347190 -0.021409419 -0.000995628 0.004616988 0.024620735 -0.000724669 -0.005306339 0.014003177 -0.000431815 -0.018612534 -0.003310956 -0.002217462 -0.021577687 -0.000971020 -0.002469688 0.007167290 0.020637103 -0.000500605 0.033320913 0.022914778 0.007120594 0.033239333 -0.025267592 0.005294054 0.007074373 -0.041928563 0.000662995 -0.008638879 0.006959694 0.023785959 0.006097661 -0.000058161 0.000286289 0.012029774 -0.001255612 -0.024697537 0.008648514 -0.009486747 0.001648589 0.010904204 0.004451140 0.001033390 -0.009970050 -0.002674988 -0.000828893 0.006532075 -0.003846771 0.000117283 0.008191294 0.003069525 0.000393679 -0.002794267 -0.004619999 0.000500908 0.009679969 0.002235297 -0.001692379 0.000717851 -0.005589734 -0.005028773 0.005998205 -0.002550614 0.006237859 0.000056106 0.003036682 -0.000107751 0.007221249 -0.003554165 -0.004037836 -0.002833999 -0.008954737 0.003605245 -0.006093534 0.003133596 0.004425925 0.048826491 0.014137753 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -876.841196647712 -876.841256012060 -0.000059364348 -876.841256058819 -0.000000046758 -876.841256190259 -0.000000131441 -876.841256270227 -0.000000079968 -876.841256277904 -0.000000007677 -876.841256278335 -0.000000000430 -876.841256278457 -0.000000000123 -876.841256278434 0.000000000023 -876.841256278 9 8.568704417758e+02 -4.840632711308e+03 1.704635002620e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956355. IVT= 177304 IEndB= 177304 NGot= 402653184 MDV= 61701210 LenX= 61701210 LenY= 61648785 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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0.22575 0.87583 0.85109 0.75842 -0.02071 0.11587 0.13936 1.17460 0.81417 0.79523 0.24232 0.90377 0.81381 0.74377 0.05911 0.09130 0.14274 1.17452 0.81420 0.79203 0.22669 0.87901 0.85830 0.74964 0.09877 -0.00535 0.14660 1.17447 0.81409 0.72595 0.88819 0.74203 0.88628 0.97200 0.11208 0.23968 0.28900 1.17419 0.81432 0.72607 0.72066 0.86265 0.93628 0.94030 0.14637 0.21626 0.24238 1.17447 0.81409 0.72639 0.88327 0.91865 0.71396 0.96704 0.21589 0.14038 0.28772 0.50473 0.19553 0.50919 0.20777 0.50471 0.18500 0.48332 0.21379 0.49333 0.19683 0.48460 0.21019 0.50279 0.17791 0.50264 0.17508 0.51072 0.27241 0.50318 0.23305 0.50295 0.23869 0.50309 0.17938 0.50303 0.17911 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 I I O O O N N N C C C C C C C C C C C C H H H H H H H H H H H H H 0.032405 0.042151 -0.238629 -0.232187 -0.239953 -0.439841 -0.499444 -0.428153 0.335948 0.263730 0.566111 -0.595401 -0.291618 -0.395733 0.273930 0.219191 0.265602 -0.843761 -0.779464 -0.841857 0.299738 0.283044 0.310289 0.302886 0.309837 0.305211 0.319295 0.322282 0.216869 0.263770 0.258360 0.317532 0.317862 0.00000 1.46776587e+00 -9.33670907e-01 -2.79564331e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.7307 -2.3732 -0.7106 4.4783 -130.7269 -163.0747 -147.9639 3.8008 -3.9520 -7.7336 16.5283 -15.8195 -0.7087 3.8008 -3.9520 -7.7336 23.8022 168.9172 -67.8652 23.2426 93.5166 -33.9694 -6.9400 66.0330 -30.7586 -21.4765 -11598.9817 -4392.8284 -458.0822 -188.2759 -584.9344 -545.5769 117.1758 -553.2841 251.2754 -2762.1449 -2075.4729 -776.2887 106.9350 -242.0237 -156.0550 0 -876.8412563 8.395E-9 1.195E-5 12.2883643,-11.7614371,-0.5269272,2.8258282,-2.9382037,-5.749771 C01 [X(C12H13I2N3O3)] 1.4677659 -0.9336709 -0.2795643 @ 0.000002536 -0.000004616 0.000000514 -0.000003492 -0.000001711 0.000006438 0.000002495 -0.000006928 0.000007305 0.000009414 -0.000007889 0.000020429 0.000007627 -0.000023595 0.000011338 -0.000015463 -0.000011833 -0.000021166 -0.000000472 -0.000002014 -0.000004116 0.000013486 -0.000003875 -0.000006351 -0.000000850 0.000005355 0.000024518 0.000010716 -0.000005845 0.000026150 -0.000001863 -0.000003497 0.000008843 -0.000007412 -0.000005537 -0.000017366 -0.000009700 -0.000011117 -0.000010814 0.000009888 0.000008997 -0.000006627 -0.000007633 0.000029311 0.000016161 -0.000015799 0.000003104 -0.000068755 -0.000016796 0.000027952 -0.000006016 0.000012221 0.000004132 0.000004059 0.000002042 0.000008026 0.000015719 0.000002956 0.000003201 0.000008555 0.000003460 -0.000001334 0.000008719 0.000000983 0.000001661 -0.000003984 -0.000002795 -0.000002484 -0.000000746 0.000004922 0.000003846 -0.000007960 0.000000831 0.000007735 -0.000014776 0.000002240 0.000000980 0.000004953 -0.000001098 0.000000506 0.000001894 -0.000000434 -0.000001699 0.000005290 -0.000010774 0.000000293 0.000003254 0.000011888 0.000005492 -0.000000087 -0.000002933 -0.000008294 -0.000010905 -0.000000891 -0.000009553 0.000005026 0.000000699 0.000001232 0.000000503 487.95563999999985 AuxInfo=1/0/N:19,14,13,12,20,18,16,11,10,9,17,15,2,1,7,8,6,4,5,3/CRV:2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,18.1,19.1,20.1/rA:33IIO1O1O1NNNC3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHH/rB:;;;;;;;s6;s7s9;s8;s9s11;s10;s11s13;s3s6;s4s7;s5s8;s1s15;s16;s2s17;s12;s13;s14;s6;s7;s8;s18;s18;s19;s19;s19;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2066 CBGUSER 000051922 EM64L-G09RevD.01 18-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C12H13I2N3O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 487.95563999999985 0 1 AuxInfo=1/0/N:19,14,13,12,20,18,16,11,10,9,17,15,2,1,7,8,6,4,5,3/CRV:2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,18.1,19.1,20.1/rA:33IIO1O1O1NNNC3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHH/rB:;;;;;;;s6;s7s9;s8;s9s11;s10;s11s13;s3s6;s4s7;s5s8;s1s15;s16;s2s17;s12;s13;s14;s6;s7;s8;s18;s18;s19;s19;s19;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6186.inp" -scrdir="/scratch/" chk=000051922-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000051922 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 127 127 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 126.9004000 126.9004000 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 5 5 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000182 0.000051 0.114469 0.030029 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.179349e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1402.2859845621 228 522 228 72 72 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 487.95563999999985 AuxInfo=1/0/N:19,14,13,12,20,18,16,11,10,9,17,15,2,1,7,8,6,4,5,3/CRV:2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,18.1,19.1,20.1/rA:33IIO1O1O1NNNC3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHH/rB:;;;;;;;s6;s7s9;s8;s9s11;s10;s11s13;s3s6;s4s7;s5s8;s1s15;s16;s2s17;s12;s13;s14;s6;s7;s8;s18;s18;s19;s19;s19;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.458223 0.000000 4.412146 6.268007 0.000000 6.346116 9.912627 7.073720 0.000000 10.099746 4.426567 7.097485 6.959434 0.000000 3.360231 7.379967 2.355344 4.813534 6.761182 0.000000 4.560638 8.840082 5.030064 2.346418 6.701018 2.778180 0.000000 8.248351 3.356858 4.829610 6.615145 2.356468 4.902228 5.687517 0.000000 4.712220 6.569249 2.995748 4.241520 5.392701 1.427328 2.462131 3.719028 0.000000 5.195949 7.443433 4.381328 2.944400 5.356249 2.441937 1.432914 4.258057 1.429811 0.000000 7.122892 4.706238 4.284448 5.268007 3.002810 3.769519 4.265138 1.425522 2.446112 2.834208 0.000000 5.838199 5.160545 2.929210 5.249685 4.392431 2.486769 3.756221 2.416163 1.410767 2.462047 1.416128 0.000000 6.604718 7.116304 5.370984 2.988788 4.281159 3.732703 2.493015 3.767661 2.448795 1.412496 2.439093 2.824374 0.000000 7.455879 5.850465 5.348861 4.288791 2.923844 4.260598 3.779536 2.501524 2.835968 2.457195 1.419243 2.460319 1.407465 0.000000 3.254839 7.234433 1.270068 6.184047 7.433830 1.378013 4.111617 5.316433 2.520898 3.750980 4.458969 3.047544 4.956796 5.255646 0.000000 5.287723 9.920750 6.362632 1.261824 7.347879 4.046719 1.406061 6.670398 3.735269 2.532297 5.255037 4.954193 3.096200 4.487450 5.382110 0.000000 9.571808 3.261936 6.191476 7.282387 1.270643 6.214323 6.672578 1.375951 4.954295 5.255020 2.520617 3.738247 4.456803 3.054726 6.687568 7.510596 0.000000 2.231854 8.566839 2.380674 6.937688 8.948551 2.500866 4.906769 6.827862 3.875541 4.913548 5.965154 4.557703 6.232644 6.687583 1.532061 6.019173 8.201061 0.000000 5.120261 11.286009 7.149724 2.447866 8.819915 4.848335 2.466352 8.081561 4.884360 3.846095 6.656925 6.210702 4.550176 5.949561 6.046666 1.526539 8.966963 6.362820 0.000000 10.682173 2.230759 6.930093 8.795074 2.376564 7.365136 8.119728 2.503940 6.222017 6.691767 3.878372 4.891343 5.975201 4.579594 7.627345 9.008358 1.533770 9.105713 10.456884 0.000000 5.870607 4.666948 2.222983 6.244480 4.909255 2.716064 4.620920 2.641026 2.162685 3.445585 2.192456 1.093272 3.917515 3.457946 2.748040 5.875210 4.014387 4.231640 7.043918 4.881415 0.000000 7.174407 8.016799 6.397609 2.438363 4.722459 4.599408 2.719844 4.662715 3.434557 2.162490 3.430462 3.915712 1.091413 2.168428 5.890882 2.832037 5.145678 7.072938 4.242313 6.679345 5.008822 0.000000 8.528452 5.913060 6.357305 4.782940 2.213375 5.350914 4.667111 2.753170 3.926668 3.447019 2.178825 3.446022 2.178019 1.090791 6.329961 5.182649 2.776725 7.772720 6.649152 4.283852 4.358725 2.509818 0.000000 2.708959 8.344768 3.228157 4.349183 7.446482 1.027634 2.389788 5.745860 2.090923 2.581399 4.516706 3.356794 3.969615 4.764152 2.049511 3.474511 7.011429 2.593796 4.078216 8.232579 3.701076 4.658149 5.834005 0.000000 3.901308 9.180127 4.769720 3.223098 7.366762 2.615217 1.024150 6.169191 2.713594 2.105573 4.783972 4.066163 3.301641 4.488648 3.782367 2.073659 7.238102 4.399410 2.536341 8.631802 4.781954 3.600024 5.423679 2.144666 0.000000 8.157159 2.676894 4.354346 7.309220 3.225788 4.903271 6.164182 1.027132 3.939083 4.767189 2.090841 2.531073 4.529851 3.389708 5.048114 7.253845 2.043495 6.516458 8.609350 2.591927 2.304562 5.503369 3.763095 5.831097 6.534795 0.000000 2.725465 8.641618 2.783615 7.424874 9.298144 3.129174 5.588272 7.132035 4.431580 5.522073 6.368266 4.975844 6.789441 7.162048 2.170454 6.613608 8.496423 1.101555 7.004990 9.317334 4.543272 7.649479 8.228182 3.199695 5.210192 6.747575 0.000000 2.733318 8.824413 2.595855 7.789785 9.490459 3.280710 5.633691 7.318943 4.576574 5.640391 6.548088 5.144875 6.938750 7.339449 2.153034 6.801553 8.688252 1.099146 7.056257 9.509009 4.710229 7.793255 8.414947 3.473626 5.003291 6.930106 1.799412 0.000000 4.290969 11.327280 6.686889 3.363923 9.217749 4.496694 2.576432 8.242402 4.801375 4.004977 6.826456 6.185814 4.955615 6.308830 5.544380 2.218013 9.236657 5.687408 1.104185 10.682877 6.904063 4.843685 7.115187 3.678826 2.202135 8.664529 6.401918 6.281755 0.000000 5.333012 11.915510 7.733873 2.710385 9.458949 5.406302 3.241833 8.734217 5.532414 4.553767 7.319309 6.857272 5.236180 6.613995 6.574671 2.150975 9.615235 6.752897 1.102721 11.099773 7.663743 4.899839 7.290986 4.539578 3.403017 9.252251 7.262073 7.522680 1.795902 0.000000 6.058326 11.840383 7.961067 2.813856 9.093036 5.708102 3.145177 8.573495 5.603040 4.438784 7.165588 6.864850 4.916394 6.316630 6.915210 2.157807 9.357018 7.292125 1.104435 10.869099 7.754539 4.417660 6.897672 5.022004 3.208070 9.174136 7.999725 7.912575 1.794589 1.776066 0.000000 11.340521 2.729797 7.550961 9.357785 2.680758 8.021336 8.653715 3.207437 6.852842 7.250914 4.506875 5.555579 6.471909 5.089120 8.280500 9.548475 2.160415 9.775038 10.966788 1.100493 5.573962 7.108913 4.692666 8.902023 9.124221 3.339397 10.069093 10.100577 11.182410 11.676991 11.293928 0.000000 11.324842 2.730655 7.680969 9.142449 2.669251 8.020632 8.695508 3.217711 6.866549 7.272371 4.515628 5.570675 6.480057 5.086029 8.329215 9.480432 2.159653 9.782922 10.969006 1.100299 5.593663 7.111606 4.675166 8.839372 9.290751 3.357754 9.909313 10.259740 11.271505 11.536366 11.395095 1.797700 0.000000 C12H13I2N3O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 487.95563999999985 AuxInfo=1/0/N:19,14,13,12,20,18,16,11,10,9,17,15,2,1,7,8,6,4,5,3/CRV:2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,18.1,19.1,20.1/rA:33IIO1O1O1NNNC3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHH/rB:;;;;;;;s6;s7s9;s8;s9s11;s10;s11s13;s3s6;s4s7;s5s8;s1s15;s16;s2s17;s12;s13;s14;s6;s7;s8;s18;s18;s19;s19;s19;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2576332 0.0562472 0.0464113 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10440 NPrTT= 52432 LenC2= 9196 LenP2D= 29177. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 228 RedAO= T EigKep= 3.09D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 220 220 220 220 220 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 1 1 -876.399577235824 -875.180729669769 1.218847566055 -876.105053338835 -0.924323669065 -876.732952201799 -0.627898862964 -876.768832622928 -0.035880421129 -876.835652658634 -0.066820035707 -876.839636229020 -0.003983570386 -876.841085408080 -0.001449179060 -876.841285707582 -0.000200299502 -876.841344843032 -0.000059135450 -876.841346591424 -0.000001748393 -876.841346974607 -0.000000383183 -876.841347076918 -0.000000102311 -876.841347089879 -0.000000012961 -876.841347091446 -0.000000001567 -876.841347091633 -0.000000000187 -876.841347091666 -0.000000000033 -876.841347091709 -0.000000000044 -876.841347092 18 8.568700609253e+02 -4.840631924126e+03 1.704634531547e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=346956727. IVT= 177676 IEndB= 177676 NGot= 402653184 MDV= 61700838 LenX= 61700838 LenY= 61648413 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652622 using IRadAn= 2. Defaulting to unpruned grid for atomic number 53. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=346789158. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.12D-14 1.00D-09 XBig12= 6.79D+02 1.26D+01. AX will form 102 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.12D-14 1.00D-09 XBig12= 2.99D+02 3.11D+00. 99 vectors produced by pass 2 Test12= 1.12D-14 1.00D-09 XBig12= 5.65D-01 7.09D-02. 99 vectors produced by pass 3 Test12= 1.12D-14 1.00D-09 XBig12= 6.75D-04 3.35D-03. 83 vectors produced by pass 4 Test12= 1.12D-14 1.00D-09 XBig12= 1.11D-07 2.94D-05. 15 vectors produced by pass 5 Test12= 1.12D-14 1.00D-09 XBig12= 8.29D-12 4.22D-07. 2 vectors produced by pass 6 Test12= 1.12D-14 1.00D-09 XBig12= 1.88D-15 4.42D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 499 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 229.09 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 340.667 22.315 256.208 0.689 4.258 90.396 549.843 51.661 549.653 5.993 23.592 148.910 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2515.500S 2017-05-18T22:30:45.000+02:00 -18.77418 -18.76231 -18.75024 -14.07414 -14.06260 -14.05968 -10.04416 -10.03229 -10.02328 -9.97946 -9.97914 -9.97202 -9.96991 -9.96765 -9.92476 -9.92067 -9.91818 -9.91497 -0.98677 -0.97486 -0.96585 -0.90303 -0.88469 -0.86927 -0.79001 -0.73644 -0.72481 -0.70474 -0.69565 -0.67523 -0.63944 -0.62848 -0.61035 -0.60320 -0.56831 -0.54959 -0.54286 -0.52259 -0.50113 -0.47312 -0.45717 -0.44856 -0.44447 -0.44021 -0.43109 -0.42338 -0.41196 -0.40080 -0.39393 -0.39159 -0.38380 -0.37449 -0.37344 -0.36206 -0.35999 -0.35547 -0.34848 -0.34417 -0.33810 -0.32963 -0.30272 -0.28515 -0.26935 -0.25731 -0.25689 -0.25514 -0.24352 -0.23900 -0.22876 -0.22664 -0.21772 -0.20271 -0.10571 -0.09136 -0.08037 -0.07067 -0.04389 -0.02993 -0.00716 0.00081 0.02046 0.02273 0.02386 0.03565 0.03703 0.05277 0.07283 0.07723 0.08103 0.09595 0.10201 0.10988 0.11083 0.12288 0.13206 0.13276 0.14093 0.14963 0.15366 0.15771 0.16275 0.16555 0.17040 0.17635 0.18201 0.18626 0.20250 0.20903 0.22278 0.23791 0.24500 0.25032 0.25431 0.25451 0.25932 0.26238 0.27171 0.27758 0.28190 0.28871 0.29584 0.30183 0.30623 0.32049 0.32549 0.33580 0.33929 0.34832 0.35190 0.35958 0.36223 0.36768 0.37874 0.38125 0.38605 0.40311 0.41031 0.42619 0.43198 0.45517 0.45955 0.47026 0.47708 0.49082 0.49373 0.50377 0.51061 0.52613 0.53276 0.56163 0.56442 0.58693 0.59577 0.60937 0.62518 0.62916 0.64223 0.65960 0.67111 0.68558 0.69329 0.72042 0.73758 0.74411 0.74775 0.76169 0.76609 0.76748 0.77870 0.79232 0.80553 0.81785 0.82150 0.83432 0.84754 0.85410 0.86717 0.88184 0.91745 0.92453 0.94118 0.94843 0.96635 0.98134 0.98800 1.00406 1.03135 1.04855 1.05511 1.05664 1.07636 1.07969 1.11376 1.11722 1.13613 1.15483 1.17632 1.18690 1.20935 1.28860 1.33264 1.37646 1.41574 1.43956 1.49679 1.64303 1.64504 1.67019 12.68563 12.79502 22.28292 22.37152 22.38494 22.39589 22.54046 22.55304 22.56215 22.58090 22.59324 22.65868 22.71029 22.77145 31.46033 31.47688 31.49623 41.50894 41.52217 41.52945 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 I I O O O N N N C C C C C C C C C C C C H H H H H H H H H H H H H 0.032452 0.042152 -0.238576 -0.232176 -0.239906 -0.439646 -0.499370 -0.428015 0.335708 0.263697 0.566006 -0.595225 -0.291544 -0.395806 0.273775 0.219097 0.265480 -0.843824 -0.779437 -0.841912 0.299774 0.283051 0.310328 0.302866 0.309841 0.305197 0.319298 0.322291 0.216857 0.263769 0.258371 0.317548 0.317880 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 I I O O O N N N C C C C C C C C C C C C 0.032452 0.042152 -0.238576 -0.232176 -0.239906 -0.136779 -0.189529 -0.122818 0.335708 0.263697 0.566006 -0.295452 -0.008494 -0.085478 0.273775 0.219097 0.265480 -0.202235 -0.040441 -0.206484 0.00000 1.33855811e+00 -9.94757827e-01 -5.68579394e-01 3.40667495e+02 2.23151090e+01 2.56207996e+02 6.89211284e-01 4.25787310e+00 9.03959719e+01 0.0004 0.0005 0.0005 1.5966 2.7209 4.5492 13.0133 14.7989 29.6238 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.9408 14.5611 29.5872 32.9465 47.3888 49.6092 54.8305 58.9180 67.0136 88.1433 94.0572 103.5897 112.5501 177.6382 208.3833 251.0369 267.5045 280.0432 284.2350 324.3034 344.8348 381.7876 434.2057 448.3551 454.4810 476.1843 539.4094 553.5844 558.5129 582.3452 594.6963 605.7181 626.4256 632.0625 647.2397 677.3228 725.0016 728.1198 754.1046 808.1757 829.5092 834.2043 835.6296 849.2259 899.7606 906.1179 932.2045 947.3794 980.9197 989.6240 1001.4976 1038.4014 1116.3426 1137.1833 1141.2822 1179.7345 1196.3374 1205.6859 1209.5189 1223.4326 1226.6653 1251.8979 1294.8502 1320.0141 1378.9441 1388.7125 1408.3732 1410.2029 1428.8905 1446.5470 1456.4687 1468.9138 1482.5385 1522.8485 1544.5028 1594.5622 1598.7486 1605.0248 1630.0411 1635.8363 2994.2851 3064.8028 3067.1055 3090.4646 3105.2044 3147.7711 3151.4359 3165.0571 3188.6052 3204.2073 3433.6479 3443.8497 3502.5147 7.4888 7.5936 5.8882 19.0377 2.0684 7.5910 3.0642 2.0340 3.4744 5.4159 4.7925 6.5273 4.2960 7.1816 5.9194 6.8374 5.2030 7.2457 8.4251 8.2531 5.9770 4.7819 6.1828 3.3076 4.2507 4.1443 2.6104 2.6269 4.2021 1.4642 3.4814 5.2681 4.9831 3.5232 5.8910 5.7605 2.2211 1.3406 1.3222 5.5156 2.9341 1.7354 1.8258 1.6514 3.3343 1.9981 5.4834 5.9594 1.3332 1.8133 2.9906 1.6418 2.3702 1.1561 1.1457 1.7980 1.5713 1.5895 1.6450 1.9589 1.6767 1.9042 1.7966 2.9422 5.8690 1.2201 1.1538 1.1146 3.7125 1.1450 1.6598 1.0913 2.4907 2.7246 2.0389 7.5308 7.2964 4.1490 6.2849 6.6743 1.0366 1.0577 1.0565 1.0995 1.0987 1.1078 1.1066 1.0930 1.0899 1.0968 1.0763 1.0771 1.0766 0.0007 0.0009 0.0030 0.0122 0.0027 0.0110 0.0054 0.0042 0.0092 0.0248 0.0250 0.0413 0.0321 0.1335 0.1514 0.2539 0.2194 0.3348 0.4010 0.5114 0.4188 0.4107 0.6868 0.3917 0.5173 0.5537 0.4475 0.4743 0.7723 0.2926 0.7254 1.1388 1.1521 0.8293 1.4540 1.5570 0.6878 0.4188 0.4430 2.1225 1.1895 0.7115 0.7512 0.7017 1.5904 0.9666 2.8075 3.1514 0.7558 1.0463 1.7673 1.0431 1.7403 0.8809 0.8793 1.4743 1.3250 1.3614 1.4179 1.7275 1.4865 1.7583 1.7747 3.0205 6.5751 1.3863 1.3484 1.3059 4.4659 1.4117 2.0744 1.3874 3.2254 3.7228 2.8656 11.2817 10.9881 6.2973 9.8389 10.5229 5.4759 5.8534 5.8554 6.1871 6.2419 6.4672 6.4752 6.4511 6.5290 6.6349 7.4763 7.5263 7.7817 0.5302 0.4309 9.4867 0.1522 8.7474 1.0940 3.0313 11.9482 8.2794 0.3154 3.2314 2.5614 1.9561 7.8463 7.0397 0.4257 1.7288 1.0435 5.0890 1.8525 25.9358 2.7446 7.0156 12.6103 5.8800 8.2473 24.0252 17.5575 7.9637 100.3480 15.2404 156.4366 40.0002 25.0061 13.4761 2.5797 7.0591 46.6168 31.0521 1.8085 0.2173 24.9800 22.8865 31.0149 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